(3S)-3-(4-nitrophenyl)piperazin-2-one

• ChemBase ID: 808305
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: C1(=O)[C@@H](NCCN1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C1NCCN[C@H]1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H11N3O3/c14-10-9(11-5-6-12-10)7-1-3-8(4-2-7)13(15)16/h1-4,9,11H,5-6H2,(H,12,14)/t9-/m0/s1
• InChIKey: XXKGLOIHNKXWIH-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(4-nitrophenyl)piperazin-2-one
• IUPAC Traditional name: (3S)-3-(4-nitrophenyl)piperazin-2-one
• Synonyms: (S)-3-(4-NITRO-PHENYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.200022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20659578
• LogD (pH = 7.4): 0.3900127
• Log P: 0.40672693
• Molar Refractivity: 56.2063 cm^3
• Polarizability: 21.60946 Å^3
• Polar Surface Area: 84.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%